FMO DATABASE

FMODB ID: 1NLQZ

Calculation Name: 3CZZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CZZ

Chain ID: A

ChEMBL ID:

UniProt ID: P81180

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	99
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-678854.519302
FMO2-HF: Nuclear repulsion	640664.720434
FMO2-HF: Total energy	-38189.798868
FMO2-MP2: Total energy	-38299.32067

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:LEU)

Summations of interaction energy for fragment #1(A:1:LEU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-10.23	-0.619	3.379	-5.059	-7.93	-0.03

Interaction energy analysis for fragmet #1(A:1:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.003

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	LYS	1	0.867	0.909	3.050	4.049	6.783	-0.012	-1.264	-1.458	0.005
4	A	4	PHE	0	0.021	0.003	6.498	0.587	0.587	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.078	-0.073	8.928	0.300	0.300	0.000	0.000	0.000	0.000
6	A	6	GLN	0	-0.020	-0.016	8.068	0.071	0.071	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.018	0.010	10.323	0.160	0.160	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.072	-0.016	12.654	0.003	0.003	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.001	-0.001	14.635	0.013	0.013	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.008	-0.012	17.893	0.013	0.013	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.010	0.014	15.642	0.011	0.011	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.003	0.005	18.538	0.035	0.035	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.016	0.006	16.368	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.013	0.004	20.012	0.038	0.038	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.048	0.032	22.045	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.016	-0.021	18.556	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.014	-0.003	17.530	-0.030	-0.030	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.004	0.017	12.828	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.017	-0.018	16.653	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.013	-0.021	15.166	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.010	0.012	17.315	0.040	0.040	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.886	-0.944	14.974	-0.372	-0.372	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.900	0.949	14.268	0.241	0.241	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.007	-0.015	13.637	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.053	-0.026	15.024	0.011	0.011	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.049	0.047	17.977	0.033	0.033	0.000	0.000	0.000	0.000
27	A	28	GLY	0	-0.030	-0.014	19.849	0.014	0.014	0.000	0.000	0.000	0.000
28	A	29	TYR	0	0.020	0.000	18.191	-0.043	-0.043	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.076	-0.044	17.211	0.081	0.081	0.000	0.000	0.000	0.000
30	A	31	THR	0	0.002	0.009	18.041	-0.040	-0.040	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.025	0.000	15.507	0.022	0.022	0.000	0.000	0.000	0.000
32	A	33	SER	0	0.043	-0.006	17.001	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.013	0.006	10.770	0.006	0.006	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.795	-0.879	15.056	-0.203	-0.203	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.028	-0.005	12.240	0.008	0.008	0.000	0.000	0.000	0.000
36	A	37	ASN	0	0.017	0.011	14.667	0.033	0.033	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.047	-0.026	14.499	0.048	0.048	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.066	-0.032	10.077	0.031	0.031	0.000	0.000	0.000	0.000
39	A	40	ILE	0	0.015	0.021	11.291	0.021	0.021	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.024	0.001	13.749	0.005	0.005	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.049	0.001	16.577	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.052	-0.028	18.309	0.013	0.013	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.846	-0.934	20.689	0.007	0.007	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.031	0.021	23.317	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.011	-0.004	18.353	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.017	-0.008	15.907	0.018	0.018	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.886	0.953	13.394	-0.139	-0.139	0.000	0.000	0.000	0.000
48	A	49	TRP	0	0.068	0.031	8.563	0.025	0.025	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.027	-0.024	6.716	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.002	-0.017	11.114	0.006	0.006	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.039	-0.002	13.536	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	53	ASN	0	0.043	-0.003	16.188	0.000	0.000	0.000	0.000	0.000	0.000
53	A	54	PHE	0	0.053	0.023	16.888	0.002	0.002	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.024	-0.012	19.521	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.990	-0.979	22.110	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.023	0.021	23.195	0.005	0.005	0.000	0.000	0.000	0.000
57	A	58	CYS	0	-0.146	-0.068	21.905	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.876	0.929	24.394	0.083	0.083	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.051	-0.048	24.941	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.019	-0.017	20.672	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	GLN	0	-0.010	-0.007	21.151	0.007	0.007	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.005	0.008	16.307	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.022	-0.009	18.322	0.033	0.033	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.001	-0.009	17.661	-0.046	-0.046	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.000	-0.009	14.009	0.035	0.035	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.018	-0.004	11.503	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.875	-0.933	12.726	-0.419	-0.419	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.006	0.022	14.812	0.026	0.026	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.026	-0.021	16.498	0.024	0.024	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.026	0.007	19.711	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.829	-0.890	22.243	-0.100	-0.100	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.933	0.969	24.664	0.044	0.044	0.000	0.000	0.000	0.000
73	A	75	THR	0	-0.015	-0.007	26.020	0.007	0.007	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.014	-0.007	27.354	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.032	-0.015	28.951	0.000	0.000	0.000	0.000	0.000	0.000
76	A	78	GLY	0	-0.005	0.006	30.829	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	79	GLN	0	-0.037	-0.017	31.841	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	80	PHE	0	0.005	-0.002	27.533	0.004	0.004	0.000	0.000	0.000	0.000
79	A	81	VAL	0	0.011	0.018	24.266	0.002	0.002	0.000	0.000	0.000	0.000
80	A	82	SER	0	-0.030	-0.007	24.097	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	83	THR	0	0.066	0.026	18.764	0.018	0.018	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.864	0.922	17.211	0.252	0.252	0.000	0.000	0.000	0.000
83	A	85	ILE	0	0.009	0.018	11.517	0.037	0.037	0.000	0.000	0.000	0.000
84	A	86	ASN	0	0.094	0.056	10.028	-0.100	-0.100	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.038	0.008	9.264	-0.059	-0.059	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.752	-0.857	7.458	-1.902	-1.902	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.973	-0.963	5.065	-2.116	-2.116	0.000	0.000	0.000	0.000
88	A	90	HIS	1	0.798	0.872	3.014	-1.965	-0.704	0.131	-0.427	-0.965	0.001
89	A	91	ILE	0	0.037	0.035	4.714	0.063	0.208	-0.001	-0.003	-0.140	0.000
90	A	92	ALA	0	0.007	0.009	4.490	-0.523	-0.494	-0.001	-0.012	-0.016	0.000
91	A	93	ASN	0	0.023	-0.013	6.534	0.567	0.567	0.000	0.000	0.000	0.000
92	A	94	ILE	0	-0.034	-0.012	8.639	-0.082	-0.082	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.850	-0.945	10.046	-0.239	-0.239	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.035	0.020	13.038	0.088	0.088	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.053	-0.013	13.177	0.067	0.067	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.000	0.003	11.078	-0.122	-0.122	0.000	0.000	0.000	0.000
97	A	99	LYS	1	0.962	0.979	5.738	0.576	0.576	0.000	0.000	0.000	0.000
98	A	100	TYR	0	0.008	0.016	7.107	-0.284	-0.284	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.889	-0.940	2.395	-9.051	-3.609	3.262	-3.353	-5.351	-0.036

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:1:LEU)